logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC04945763

 MMsINC code: MMs02417499
Type: Neutral
Formula: C11H13N5S
SMILES:   S(Cc1ccccc1)C=1NC=N\C(=N\N)\C=1N
InChI:   InChI=1/C11H13N5S/c12-9-10(16-13)14-7-15-11(9)17-6-8-4-2-1-3-5-8/h1-5,7H,6,12-13H2,(H,14,15,16)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=83.2425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.326 g/mol  logS: -3.61502  SlogP: 1.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583127  Sterimol/B1: 3.5967  Sterimol/B2: 3.67331  Sterimol/B3: 3.73738
  Sterimol/B4: 4.88561  Sterimol/L: 16.1761 
 
 Surface and Volume Properties
  Accessible surface: 471.341  Positive charged surface: 309.111  Negative charged surface: 162.23  Volume: 231.25
  Hydrophobic surface: 242.944  Hydrophilic surface: 228.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.